============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. HIS 2 0.900 24.965 31.662 -0.828 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oyhH1 GLY 1 HA2 0.09 -0.10 0.20 -0.51 4.01 3.70 2oyhH1 GLY 1 HA3 -0.00 -0.01 0.15 -0.51 4.01 3.64 2oyhH1 HIS 2 H -0.06 0.04 0.10 -0.55 8.41 7.94 2oyhH1 HIS 2 HA 0.00 0.26 0.89 -0.75 4.63 5.03 2oyhH1 HIS 2 HB2 0.00 -0.11 0.09 -0.04 3.26 3.20 2oyhH1 HIS 2 HB3 0.00 0.04 -0.01 -0.04 3.20 3.19 2oyhH1 HIS 2 HD2 0.00 -0.02 -0.08 -0.04 6.97 6.83 2oyhH1 HIS 2 HE1 0.00 0.01 0.01 -0.04 7.75 7.72 2oyhH1 ARG 3 H 0.12 0.15 -0.00 -0.55 8.46 8.18 2oyhH1 ARG 3 HA -0.06 0.19 0.78 -0.75 4.34 4.49 2oyhH1 ARG 3 HB2 0.02 -0.00 0.17 -0.04 1.90 2.04 2oyhH1 ARG 3 HB3 -0.00 -0.01 0.13 -0.04 1.80 1.88 2oyhH1 ARG 3 HG2 -0.01 0.00 -0.46 -0.04 1.67 1.16 2oyhH1 ARG 3 HG3 -0.00 -0.01 -0.05 -0.04 1.67 1.57 2oyhH1 ARG 3 HD2 -0.02 -0.05 0.00 -0.04 3.22 3.11 2oyhH1 ARG 3 HD3 -0.05 0.13 0.02 -0.04 3.22 3.29 2oyhH1 PRO 4 HA 0.10 0.07 0.17 -0.51 4.44 4.27 2oyhH1 PRO 4 HB2 0.06 0.04 0.05 -0.04 2.28 2.40 2oyhH1 PRO 4 HB3 0.19 0.01 0.04 -0.04 2.02 2.23 2oyhH1 PRO 4 HG2 0.00 0.05 -0.03 -0.04 2.03 2.01 2oyhH1 PRO 4 HG3 0.02 0.04 -0.00 -0.04 2.03 2.05 2oyhH1 PRO 4 HD2 -0.14 0.21 -0.03 -0.04 3.68 3.68 2oyhH1 PRO 4 HD3 -0.11 0.06 -0.13 -0.04 3.65 3.42